1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea

C14H20ClN3S — CID 17282493

IUPAC1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea
SMILESCCN1CCC(NC(=S)Nc2ccccc2Cl)CC1
InChIInChI=1S/C14H20ClN3S/c1-2-18-9-7-11(8-10-18)16-14(19)17-13-6-4-3-5-12(13)15/h3-6,11H,2,7-10H2,1H3,(H2,16,17,19)
InChIKeyRTXOMCAGIJDTIM-UHFFFAOYSA-N
MW297.85 g/mol
LogP3.11
Rot. Bonds3

About 1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea

1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea (PubChem CID 17282493) has the molecular formula C14H20ClN3S and a molecular weight of 297.85 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea
PubChem CID17282493
Molecular FormulaC14H20ClN3S
Molecular Weight297.85 g/mol
Exact Mass297.11
IUPAC Name1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea
SMILESCCN1CCC(NC(=S)Nc2ccccc2Cl)CC1
InChIInChI=1S/C14H20ClN3S/c1-2-18-9-7-11(8-10-18)16-14(19)17-13-6-4-3-5-12(13)15/h3-6,11H,2,7-10H2,1H3,(H2,16,17,19)
InChIKeyRTXOMCAGIJDTIM-UHFFFAOYSA-N
XLogP3.11
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate
CID 3869393
1-(2-chloro-5-nitrophenyl)-3-(1-ethylpiperidin-4-yl)thiourea
CID 9095178
1-(2-chlorophenyl)-3-(3-methylcyclopentyl)thiourea
CID 114550499
1-benzyl-3-(1-ethylpiperidin-4-yl)thiourea
CID 9095149
1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 98109889
2-amino-3-chloro-N-(1-ethylpiperidin-4-yl)benzamide
CID 115540437
N-(2-chlorophenyl)-2-[cyclopropyl-(1-ethylpiperidin-4-yl)amino]acetamide
CID 75393855
1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461288
1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
CID 50938087
2-(2-chlorophenyl)sulfanyl-N-(1-ethylpiperidin-4-yl)acetamide
CID 36810837
1-(1-benzylpiperidin-4-yl)-3-(5-chloro-2-methylphenyl)thiourea
CID 17264882
1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 92541853

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea (CID 17282493) is 1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea is CCN1CCC(NC(=S)Nc2ccccc2Cl)CC1.
What is the InChIKey of 1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea?
The InChIKey is RTXOMCAGIJDTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3S/c1-2-18-9-7-11(8-10-18)16-14(19)17-13-6-4-3-5-12(13)15/h3-6,11H,2,7-10H2,1H3,(H2,16,17,19).
What are the key properties of 1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea?
1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea has a molecular weight of 297.85 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 17282493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).